3-(5-bromo-3,4-dihydro-2H-1,4-benzothiazin-3-yl)propanenitrile

C11H11BrN2S — CID 84643174

IUPAC3-(5-bromo-3,4-dihydro-2H-1,4-benzothiazin-3-yl)propanenitrile
SMILESN#CCCC1CSc2cccc(Br)c2N1
InChIInChI=1S/C11H11BrN2S/c12-9-4-1-5-10-11(9)14-8(7-15-10)3-2-6-13/h1,4-5,8,14H,2-3,7H2
InChIKeyJAUNHKSFOKZGHD-UHFFFAOYSA-N
MW283.19 g/mol
LogP3.64
Rot. Bonds2

About 3-(5-bromo-3,4-dihydro-2H-1,4-benzothiazin-3-yl)propanenitrile

3-(5-bromo-3,4-dihydro-2H-1,4-benzothiazin-3-yl)propanenitrile (PubChem CID 84643174) has the molecular formula C11H11BrN2S and a molecular weight of 283.19 g/mol. Its IUPAC name is 3-(5-bromo-3,4-dihydro-2H-1,4-benzothiazin-3-yl)propanenitrile.

Molecular Properties

Compound Name3-(5-bromo-3,4-dihydro-2H-1,4-benzothiazin-3-yl)propanenitrile
PubChem CID84643174
Molecular FormulaC11H11BrN2S
Molecular Weight283.19 g/mol
Exact Mass281.98
IUPAC Name3-(5-bromo-3,4-dihydro-2H-1,4-benzothiazin-3-yl)propanenitrile
SMILESN#CCCC1CSc2cccc(Br)c2N1
InChIInChI=1S/C11H11BrN2S/c12-9-4-1-5-10-11(9)14-8(7-15-10)3-2-6-13/h1,4-5,8,14H,2-3,7H2
InChIKeyJAUNHKSFOKZGHD-UHFFFAOYSA-N
XLogP3.64
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.19
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(5-bromo-3,4-dihydro-2H-1,4-benzothiazin-3-yl)methanamine
CID 84637559
3-(5,6-dimethyl-3,4-dihydro-2H-1,4-benzothiazin-3-yl)propanenitrile
CID 84627267
3-(5-fluoro-3,4-dihydro-2H-1,4-benzothiazin-3-yl)propan-1-ol
CID 84625319
2-(5-chloro-3,4-dihydro-2H-1,4-benzothiazin-3-yl)-N-methylethanamine
CID 84630665
2-(5-tert-butyl-3,4-dihydro-2H-1,4-benzothiazin-3-yl)ethanol
CID 84634436
N-methyl-3-(5-methyl-3,4-dihydro-2H-1,4-benzothiazin-3-yl)propan-1-amine
CID 84628505
3-(5-ethyl-3,4-dihydro-2H-1,4-benzothiazin-3-yl)propan-1-amine
CID 84628515
N-methyl-1-(5-methyl-3,4-dihydro-2H-1,4-benzothiazin-3-yl)methanamine
CID 84621166
1-(5-methoxy-3,4-dihydro-2H-1,4-benzothiazin-3-yl)-N-methylmethanamine
CID 84624640
2-(7-fluoro-3,4-dihydro-2H-1,4-benzothiazin-3-yl)acetonitrile
CID 84621093
2-(4-bromo-2,3-dihydro-1-benzothiophen-3-yl)ethanamine
CID 117199847
2-(7-bromo-3,4-dihydro-2H-1,4-benzothiazin-3-yl)ethanamine
CID 84641786

Frequently Asked Questions

What is the IUPAC name of 3-(5-bromo-3,4-dihydro-2H-1,4-benzothiazin-3-yl)propanenitrile?
The IUPAC name of 3-(5-bromo-3,4-dihydro-2H-1,4-benzothiazin-3-yl)propanenitrile (CID 84643174) is 3-(5-bromo-3,4-dihydro-2H-1,4-benzothiazin-3-yl)propanenitrile.
What is the SMILES notation for 3-(5-bromo-3,4-dihydro-2H-1,4-benzothiazin-3-yl)propanenitrile?
The canonical SMILES for 3-(5-bromo-3,4-dihydro-2H-1,4-benzothiazin-3-yl)propanenitrile is N#CCCC1CSc2cccc(Br)c2N1.
What is the InChIKey of 3-(5-bromo-3,4-dihydro-2H-1,4-benzothiazin-3-yl)propanenitrile?
The InChIKey is JAUNHKSFOKZGHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrN2S/c12-9-4-1-5-10-11(9)14-8(7-15-10)3-2-6-13/h1,4-5,8,14H,2-3,7H2.
What are the key properties of 3-(5-bromo-3,4-dihydro-2H-1,4-benzothiazin-3-yl)propanenitrile?
3-(5-bromo-3,4-dihydro-2H-1,4-benzothiazin-3-yl)propanenitrile has a molecular weight of 283.19 g/mol, XLogP of 3.64, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-bromo-3,4-dihydro-2H-1,4-benzothiazin-3-yl)propanenitrile is sourced from PubChem (CID 84643174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).